In Silico Molecular Docking Study of Repensine and Bentysrepinine against HBV DNA Polymerase

被引：5
作者：
Meng, Fan-cui [1 ]
Xu, Wei-ren [1 ]
Li, Ya-zhuo [2 ,3 ]
Huang, Zheng-ming [4 ]
Liang, Guang-yi [5 ]
Liu, Chang-xiao [2 ,3 ]
机构：
[1] Tianjin Inst Pharmaceut Res, Ctr Drug Discovery, Tianjin 300193, Peoples R China
[2] Tianjin Inst Pharmaceut Res, Ctr Drug Safety & Evaluat, Tianjin 300193, Peoples R China
[3] State Key Lab Drug Delivery Technol & Pharmacokin, Tianjin 300193, Peoples R China
[4] Mil 302 Hosp, Beijing 100071, Peoples R China
[5] Chinese Acad Sci, Key Lab Nat Prod Chem, Guiyang 550002, Guizhou, Peoples R China
来源：
CHINESE HERBAL MEDICINES | 2015年 / 7卷 / 01期
基金：
中国国家自然科学基金;
关键词：
bentysrepinine; hepatitis B virus; molecular docking; polymerase; repesnine;
D O I：
10.1016/S1674-6384(15)60018-1
中图分类号：
R914 [药物化学];
学科分类号：
100701 ;
摘要：
Bentysrepinine (Y101), a derivative of repensine, is a novel di-peptide structure isolated from Dichondra repens. In vitro and in vivotests exhibited that bentysrepinine markedly inhibited DNA-HBV and cccDNA activities. The binding mode of Y101 and repensine with DNA polymerase was driven by hydrophobicinteractions. This might provide novel recognition of inhibitory effect of Y101 against HBV, though its inhibition mechanism needs to be validated by bio-assay at cellular level and of polymerase activity. Preliminary docking study suggested that Y101 might be able to inhibit HIV inverse transcriptase, also have the potential to interact with DNA polymerase and HCV NS5B polymerase.
引用
收藏
页码：39 / 44
页数：6
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